2,5,7-trihydroxy-6,8-dimethyl-2-pentadecyl-6,7-dihydro-3H-chromen-4-one

C26H44O5 — CID 166628297

IUPAC2,5,7-trihydroxy-6,8-dimethyl-2-pentadecyl-6,7-dihydro-3H-chromen-4-one
SMILESCCCCCCCCCCCCCCCC1(O)CC(=O)C2=C(O)C(C)C(O)C(C)=C2O1
InChIInChI=1S/C26H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)18-21(27)22-24(29)19(2)23(28)20(3)25(22)31-26/h19,23,28-30H,4-18H2,1-3H3
InChIKeyQGDGUTAOXMTBTF-UHFFFAOYSA-N
MW436.63 g/mol
LogP6.24
Rot. Bonds14

About 2,5,7-trihydroxy-6,8-dimethyl-2-pentadecyl-6,7-dihydro-3H-chromen-4-one

2,5,7-trihydroxy-6,8-dimethyl-2-pentadecyl-6,7-dihydro-3H-chromen-4-one (PubChem CID 166628297) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is 2,5,7-trihydroxy-6,8-dimethyl-2-pentadecyl-6,7-dihydro-3H-chromen-4-one.

Molecular Properties

Compound Name2,5,7-trihydroxy-6,8-dimethyl-2-pentadecyl-6,7-dihydro-3H-chromen-4-one
PubChem CID166628297
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name2,5,7-trihydroxy-6,8-dimethyl-2-pentadecyl-6,7-dihydro-3H-chromen-4-one
SMILESCCCCCCCCCCCCCCCC1(O)CC(=O)C2=C(O)C(C)C(O)C(C)=C2O1
InChIInChI=1S/C26H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)18-21(27)22-24(29)19(2)23(28)20(3)25(22)31-26/h19,23,28-30H,4-18H2,1-3H3
InChIKeyQGDGUTAOXMTBTF-UHFFFAOYSA-N
XLogP6.24
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,7-trihydroxy-6,8-dimethyl-2-pentadecyl-6,7-dihydro-3H-chromen-4-one?
The IUPAC name of 2,5,7-trihydroxy-6,8-dimethyl-2-pentadecyl-6,7-dihydro-3H-chromen-4-one (CID 166628297) is 2,5,7-trihydroxy-6,8-dimethyl-2-pentadecyl-6,7-dihydro-3H-chromen-4-one.
What is the SMILES notation for 2,5,7-trihydroxy-6,8-dimethyl-2-pentadecyl-6,7-dihydro-3H-chromen-4-one?
The canonical SMILES for 2,5,7-trihydroxy-6,8-dimethyl-2-pentadecyl-6,7-dihydro-3H-chromen-4-one is CCCCCCCCCCCCCCCC1(O)CC(=O)C2=C(O)C(C)C(O)C(C)=C2O1.
What is the InChIKey of 2,5,7-trihydroxy-6,8-dimethyl-2-pentadecyl-6,7-dihydro-3H-chromen-4-one?
The InChIKey is QGDGUTAOXMTBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)18-21(27)22-24(29)19(2)23(28)20(3)25(22)31-26/h19,23,28-30H,4-18H2,1-3H3.
What are the key properties of 2,5,7-trihydroxy-6,8-dimethyl-2-pentadecyl-6,7-dihydro-3H-chromen-4-one?
2,5,7-trihydroxy-6,8-dimethyl-2-pentadecyl-6,7-dihydro-3H-chromen-4-one has a molecular weight of 436.63 g/mol, XLogP of 6.24, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trihydroxy-6,8-dimethyl-2-pentadecyl-6,7-dihydro-3H-chromen-4-one is sourced from PubChem (CID 166628297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).